SKM 2023 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 86: Solid-Liquid Interfaces II: Reactions and Electrochemistry I

O 86.7: Vortrag

Donnerstag, 30. März 2023, 16:45–17:00, TRE Phy

First-principles study of electrochemical effects in Si/SiOx-water interfaces — •Kamila Savvidi¹ and Robert H. Meißner^1,2 — ¹Institute of Polymer and Composites, Hamburg University of Technology, Hamburg, Germany — ²Institute of Surface Science, Helmholtz-Zentrum Hereon, Geesthacht, Germany

Nanoporous silicon is a prominent candidate for application in energy storage devices as silicon can be conductive under certain conditions. Computer simulations offer an understanding of the electrified semiconductor/water interfaces on the atomistic level; essential for the efficient design and optimization of these devices. We use ab-initio molecular dynamics (AIMD) to study the capacitive properties of Si/water interface in the presence of an electrostatic potential. A doped Ne crystal [1] is used as counter electrode to a SiOx slab to apply a constant bias potential while explicit water molecules constitute the electrolyte solution. Differential capacitance is estimated by the time-averaged atomic charge fluctuations for each system.

[1] S. Surendralal et al., Phys. Rev. Lett. 120, 246801 (2018)